2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide

C28H38N2O3 — CID 51346779

IUPAC2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide
SMILESCCCCC(CC)C(=O)NCCCCNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H38N2O3/c1-3-5-11-22(4-2)28(33)30-21-10-9-20-29-27(32)19-18-26(31)25-16-14-24(15-17-25)23-12-7-6-8-13-23/h6-8,12-17,22H,3-5,9-11,18-21H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyQVJDIUFPQVFRNE-UHFFFAOYSA-N
MW450.62 g/mol
LogP5.55
Rot. Bonds15

About 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide

2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide (PubChem CID 51346779) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide
PubChem CID51346779
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide
SMILESCCCCC(CC)C(=O)NCCCCNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H38N2O3/c1-3-5-11-22(4-2)28(33)30-21-10-9-20-29-27(32)19-18-26(31)25-16-14-24(15-17-25)23-12-7-6-8-13-23/h6-8,12-17,22H,3-5,9-11,18-21H2,1-2H3,(H,29,32)(H,30,33)
InChIKeyQVJDIUFPQVFRNE-UHFFFAOYSA-N
XLogP5.55
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide?
The IUPAC name of 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide (CID 51346779) is 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide?
The canonical SMILES for 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide is CCCCC(CC)C(=O)NCCCCNC(=O)CCC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide?
The InChIKey is QVJDIUFPQVFRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-5-11-22(4-2)28(33)30-21-10-9-20-29-27(32)19-18-26(31)25-16-14-24(15-17-25)23-12-7-6-8-13-23/h6-8,12-17,22H,3-5,9-11,18-21H2,1-2H3,(H,29,32)(H,30,33).
What are the key properties of 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide?
2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide has a molecular weight of 450.62 g/mol, XLogP of 5.55, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[4-[[4-oxo-4-(4-phenylphenyl)butanoyl]amino]butyl]hexanamide is sourced from PubChem (CID 51346779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).